[Wien] Fundamental Question regarding Structure Optimization

2014-07-09 Thread shamik chakrabarti
Dear wien2k users, I have a fundamental question regarding structure optimization. Say, we optimize structure of a system by two following paths: (A) We first optimize volume and lattice parameters & after that the optimized structure is used as input for force optimization. Finally

[Wien] cubic &tetragonal elastic-reg

2014-07-09 Thread Murugan Sundareswari
Dear Professor, please clarify the following; (1) *Cubic elast calulation-reg* We are getting different c11,c12,c44 values with respect to different wien versions viz wien 9.2 wien10.1 and wien13.1 (for same input parameters for the compound Rh3V) How to go with it? kindly give me your ideas where

Re: [Wien] Optimization using option 6 (VARY A B C 3D ORTHORHOMBIC)

2014-07-09 Thread delamora
In the option 6 you can put one of the mentioned numbers 27, 64,125 in which the parameters are varied by 3x3x3 (=27 different cases) 'a' is varied by -3 0 3, the same for 'b and 'c', then you have to fit a curve to these results. De: wien-boun...@zeus.theochem.

[Wien] Optimization using option 6 (VARY A B C 3D ORTHORHOMBIC)

2014-07-09 Thread Zia Rehman
Respected Sir/Mam, I am beginner, i want to know how to use the following option in x optimization VARY A, B, C 3D ORTHORHOMBIC For first option of x optimization we write as for example -3 -1 0 1 3 Whether above pattern is used in option 6? Best Regards ___

Re: [Wien] Fw: Question

2014-07-09 Thread Gavin Abo
The information that you provided is inadequate, so nobody can help you. Additional information from STDOUT, case.dayfile, and/or the *.error files is needed to diagnose such an error. Search the mailing list archive at the following link for Error in LAPW1 as the problem you are facing was l

Re: [Wien] elastic-phase_transition

2014-07-09 Thread Gavin Abo
Did you read the information at the links: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10833.html http://www.wien2k.at/reg_user/unsupported/(Elastic constants under Physics) http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10641.html On 7/9/2014 3:55 AM

[Wien] Fw: Question

2014-07-09 Thread Nastaran Khajehmiri
Dear all  Please help me, I am facing this problem **  Error in Parallel LAPW1 **  LAPW1 STOPPED at Wed Jul 9 10:09:58 EDT 2014 **  check ERROR FILES! Error in LAPW1 Error in LAPW1___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theoch

[Wien] elastic-phase_transition

2014-07-09 Thread MAHDI SALMANI HIRMAND
Dear Prof. Blaha, Is there a Package for finding elastic constants of symmetries with WIEN2k? Is there a Package for finding the Pressure of phase transition with WIEN2k? Your's Mahdi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http: